methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate

C19H18O5S — CID 25058320

IUPACmethyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)c(OC)cc12
InChIInChI=1S/C19H18O5S/c1-21-12-7-5-11(6-8-12)18-17(19(20)24-4)13-9-14(22-2)15(23-3)10-16(13)25-18/h5-10H,1-4H3
InChIKeyXWZJNJWDHYUQJX-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.38
Rot. Bonds5

About methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate

methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate (PubChem CID 25058320) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
PubChem CID25058320
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Namemethyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)c(OC)cc12
InChIInChI=1S/C19H18O5S/c1-21-12-7-5-11(6-8-12)18-17(19(20)24-4)13-9-14(22-2)15(23-3)10-16(13)25-18/h5-10H,1-4H3
InChIKeyXWZJNJWDHYUQJX-UHFFFAOYSA-N
XLogP4.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate (CID 25058320) is methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)c(OC)cc12.
What is the InChIKey of methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate?
The InChIKey is XWZJNJWDHYUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-21-12-7-5-11(6-8-12)18-17(19(20)24-4)13-9-14(22-2)15(23-3)10-16(13)25-18/h5-10H,1-4H3.
What are the key properties of methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate?
methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).